benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

C34H13N7O2S6 — CID 167050705

IUPACbenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)C#N)s7)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)s1
InChIInChI=1S/C34H13N7O2S6/c35-12-18(13-36)39-26-8-6-20(44-26)22-10-24-30(46-22)28-32(48-24)33-29(41(28)34(42)43-16-17-4-2-1-3-5-17)31-25(49-33)11-23(47-31)21-7-9-27(45-21)40-19(14-37)15-38/h1-11H,16H2
InChIKeySXKHVEWDLTXFLT-UHFFFAOYSA-N
MW743.93 g/mol
LogP11.23
Rot. Bonds6

About benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (PubChem CID 167050705) has the molecular formula C34H13N7O2S6 and a molecular weight of 743.93 g/mol. Its IUPAC name is benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.

Molecular Properties

Compound Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
PubChem CID167050705
Molecular FormulaC34H13N7O2S6
Molecular Weight743.93 g/mol
Exact Mass742.95
IUPAC Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)C#N)s7)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)s1
InChIInChI=1S/C34H13N7O2S6/c35-12-18(13-36)39-26-8-6-20(44-26)22-10-24-30(46-22)28-32(48-24)33-29(41(28)34(42)43-16-17-4-2-1-3-5-17)31-25(49-33)11-23(47-31)21-7-9-27(45-21)40-19(14-37)15-38/h1-11H,16H2
InChIKeySXKHVEWDLTXFLT-UHFFFAOYSA-N
XLogP11.23
TPSA151.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The IUPAC name of benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (CID 167050705) is benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.
What is the SMILES notation for benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The canonical SMILES for benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is N#CC(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)C#N)s7)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)s1.
What is the InChIKey of benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The InChIKey is SXKHVEWDLTXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13N7O2S6/c35-12-18(13-36)39-26-8-6-20(44-26)22-10-24-30(46-22)28-32(48-24)33-29(41(28)34(42)43-16-17-4-2-1-3-5-17)31-25(49-33)11-23(47-31)21-7-9-27(45-21)40-19(14-37)15-38/h1-11H,16H2.
What are the key properties of benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate has a molecular weight of 743.93 g/mol, XLogP of 11.23, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is sourced from PubChem (CID 167050705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).